#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:55:09 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171152 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037044
loop_
_publ_author_name
'Parshamoni, Srinivasulu'
'Telangae, Jyothi'
'Konar, Sanjit'
_publ_section_title
;
 Regulation of the pore size by shifting the coordination sites of ligands
 in two MOFs: enhancement of CO2 uptake and selective sensing of
 nitrobenzene.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20926
_journal_page_last               20935
_journal_paper_doi               10.1039/c5dt01976a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_sum            'C53 H40 Cd2 N8 O12 S2'
_chemical_formula_weight         1269.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-07
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.07 svn.r3215 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                114.001(9)
_cell_angle_beta                 96.223(10)
_cell_angle_gamma                116.157(9)
_cell_formula_units_Z            2
_cell_length_a                   14.737(2)
_cell_length_b                   15.301(2)
_cell_length_c                   15.801(2)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.171
_cell_measurement_theta_min      2.591
_cell_volume                     2735.8(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.1262
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22646
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.238
_diffrn_reflns_theta_max         25.238
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1108 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.638
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+15.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6136
_reflns_number_total             9684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01976a2.cif
_cod_data_source_block           compound_1_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7037043--7037044.cif.'
_cod_original_cell_volume        2735.9(8)
_cod_database_code               7037044
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C016, C01G, C01P, C01N, C01T, C01Q, C024, O01V, O01M, Cd02
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), N00P(H00P), C00U(H00U), C00X(H00X), C010(H010),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C023(H023)
3.b Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd01 Cd 0.03429(6) 0.38659(5) 0.93114(4) 0.0420(2) Uani 1 1 d . .
Cd02 Cd 0.81263(9) 0.74667(7) 0.66063(8) 0.0822(4) Uani 1 1 d . U
S003 S 0.5177(2) 0.2275(2) 0.0231(2) 0.0564(7) Uani 1 1 d . .
S004 S 0.2980(3) 0.8817(3) 0.7280(2) 0.0625(7) Uani 1 1 d . .
O005 O 0.0766(5) 0.5129(5) 0.8811(4) 0.0495(16) Uani 1 1 d . .
O006 O 0.0936(6) 0.6655(5) 1.0036(5) 0.0534(17) Uani 1 1 d . .
O007 O 0.4744(7) 0.1265(6) 0.0290(6) 0.067(2) Uani 1 1 d . .
O008 O 0.5806(7) 0.2417(6) -0.0382(6) 0.066(2) Uani 1 1 d . .
O009 O 0.1755(6) 0.3647(6) -0.1106(5) 0.0631(19) Uani 1 1 d . .
O00A O 0.0775(6) 0.2571(6) -0.0568(6) 0.066(2) Uani 1 1 d . .
N00B N -0.8353(7) -0.4782(6) 0.0919(5) 0.049(2) Uani 1 1 d . .
O00C O 0.3287(8) 0.9972(7) 0.7931(7) 0.082(3) Uani 1 1 d . .
N00D N -0.0971(7) 0.2547(6) 0.7739(5) 0.049(2) Uani 1 1 d . .
O00E O 0.7528(9) 0.6107(7) 0.5056(7) 0.095(3) Uani 1 1 d . .
N00F N 0.9495(8) 0.9056(7) 0.6715(7) 0.060(2) Uani 1 1 d . .
O00G O 0.2268(8) 0.8220(8) 0.6290(6) 0.089(3) Uani 1 1 d . .
N00H N -0.4289(8) -0.0693(7) 0.4796(5) 0.062(2) Uani 1 1 d . .
C00I C 0.1611(9) 0.2996(8) -0.0786(7) 0.050(2) Uani 1 1 d . .
N00J N 1.3480(9) 1.2747(8) 0.6449(8) 0.076(3) Uani 1 1 d . .
N00K N -0.5017(8) -0.1421(7) 0.3825(6) 0.066(3) Uani 1 1 d . .
O00L O 0.8784(8) 0.6975(7) 0.4540(7) 0.094(3) Uani 1 1 d . .
C00M C -0.1613(9) 0.1828(9) 0.6003(7) 0.061(3) Uani 1 1 d . .
H00M H -0.1498 0.1908 0.5466 0.074 Uiso 1 1 calc R .
C00N C -0.2560(9) 0.0936(8) 0.5877(6) 0.050(2) Uani 1 1 d . .
C00O C -0.6640(8) -0.3042(8) 0.1930(6) 0.053(3) Uani 1 1 d . .
H00O H -0.6038 -0.2438 0.1969 0.064 Uiso 1 1 calc R .
N00P N 1.2799(9) 1.1935(8) 0.6639(8) 0.075(3) Uani 1 1 d . .
H00P H 1.3028 1.1654 0.6915 0.090 Uiso 1 1 calc R .
C00Q C 0.1026(7) 0.6142(7) 0.9240(6) 0.043(2) Uani 1 1 d . .
C00R C 0.4102(10) 0.2411(8) -0.0134(7) 0.057(3) Uani 1 1 d . .
C00S C 0.2442(8) 0.2723(7) -0.0610(6) 0.046(2) Uani 1 1 d . .
N00T N 1.6817(9) 1.6077(8) 0.6837(8) 0.074(3) Uani 1 1 d . .
C00U C -0.8418(9) -0.4866(8) 0.1719(7) 0.058(3) Uani 1 1 d . .
H00U H -0.9018 -0.5492 0.1655 0.069 Uiso 1 1 calc R .
C00V C -0.6716(9) -0.3113(8) 0.2760(6) 0.051(2) Uani 1 1 d . .
C00W C 0.1496(8) 0.6780(8) 0.8730(6) 0.046(2) Uani 1 1 d . .
C00X C -0.2700(9) 0.0874(8) 0.6706(7) 0.061(3) Uani 1 1 d . .
H00X H -0.3333 0.0291 0.6655 0.074 Uiso 1 1 calc R .
C00Y C 0.7910(10) 0.6194(9) 0.4393(8) 0.062(3) Uani 1 1 d . .
C00Z C 0.5963(9) 0.3463(8) 0.1451(8) 0.056(3) Uani 1 1 d . .
C010 C -0.7473(8) -0.3882(8) 0.1035(6) 0.050(2) Uani 1 1 d . .
H010 H -0.7417 -0.3815 0.0481 0.060 Uiso 1 1 calc R .
C011 C -0.1882(8) 0.1693(8) 0.7612(7) 0.055(3) Uani 1 1 d . .
H011 H -0.1980 0.1637 0.8163 0.065 Uiso 1 1 calc R .
C012 C -0.0827(9) 0.2612(8) 0.6947(7) 0.059(3) Uani 1 1 d . .
H012 H -0.0180 0.3201 0.7023 0.071 Uiso 1 1 calc R .
C013 C -0.7623(9) -0.4053(9) 0.2642(7) 0.062(3) Uani 1 1 d . .
H013 H -0.7698 -0.4137 0.3185 0.074 Uiso 1 1 calc R .
C014 C 0.4260(10) 0.3161(9) -0.0477(8) 0.063(3) Uani 1 1 d . .
H014 H 0.4914 0.3555 -0.0544 0.075 Uiso 1 1 calc R .
C015 C 0.1386(9) 0.6252(8) 0.7753(7) 0.054(3) Uani 1 1 d . .
H015 H 0.1016 0.5467 0.7390 0.065 Uiso 1 1 calc R .
C016 C 0.4161(9) 0.8795(8) 0.7228(7) 0.052(2) Uani 1 1 d . U
C017 C 0.3422(10) 0.3302(9) -0.0713(8) 0.060(3) Uani 1 1 d . .
H017 H 0.3515 0.3794 -0.0946 0.072 Uiso 1 1 calc R .
C018 C 0.5694(10) 0.3350(9) 0.2229(8) 0.064(3) Uani 1 1 d . .
H018 H 0.5104 0.2682 0.2114 0.077 Uiso 1 1 calc R .
C019 C -0.3413(10) 0.0086(8) 0.4902(7) 0.058(3) Uani 1 1 d . .
H019 H -0.3297 0.0132 0.4350 0.070 Uiso 1 1 calc R .
C01A C 0.6808(9) 0.4448(8) 0.1610(8) 0.059(3) Uani 1 1 d . .
H01A H 0.6956 0.4515 0.1075 0.071 Uiso 1 1 calc R .
C01B C 0.7191(9) 0.5247(8) 0.3354(8) 0.055(3) Uani 1 1 d . .
C01C C 0.2405(9) 0.8020(9) 0.7845(8) 0.055(3) Uani 1 1 d . .
C01D C 0.1809(9) 0.6852(9) 0.7297(7) 0.055(3) Uani 1 1 d . .
H01D H 0.1694 0.6476 0.6625 0.066 Uiso 1 1 calc R .
C01E C 1.4354(10) 1.3499(10) 0.7113(10) 0.067(3) Uani 1 1 d . .
H01E H 1.4488 1.3494 0.7699 0.081 Uiso 1 1 calc R .
C01F C 0.2306(9) 0.1984(8) -0.0288(8) 0.054(3) Uani 1 1 d . .
H01F H 0.1645 0.1574 -0.0240 0.065 Uiso 1 1 calc R .
C01G C 0.4139(10) 0.8037(9) 0.6346(8) 0.063(3) Uani 1 1 d . U
H01G H 0.3521 0.7575 0.5783 0.075 Uiso 1 1 calc R .
C01H C 1.1857(11) 1.1643(9) 0.6392(9) 0.067(3) Uani 1 1 d . .
H01H H 1.1644 1.1979 0.6107 0.081 Uiso 1 1 calc R .
C01I C 1.5128(11) 1.4370(11) 0.6140(10) 0.077(4) Uani 1 1 d . .
H01I H 1.4522 1.3772 0.5582 0.092 Uiso 1 1 calc R .
C01J C 0.7445(10) 0.5346(8) 0.2559(8) 0.060(3) Uani 1 1 d . .
H01J H 0.8037 0.6009 0.2668 0.072 Uiso 1 1 calc R .
C01K C 0.6318(10) 0.4242(9) 0.3170(9) 0.064(3) Uani 1 1 d . .
H01K H 0.6151 0.4173 0.3699 0.077 Uiso 1 1 calc R .
C01L C 0.2109(10) 0.7979(8) 0.9273(7) 0.068(3) Uani 1 1 d . .
H01L H 0.2192 0.8361 0.9936 0.081 Uiso 1 1 calc R .
O01M O 0.7527(10) 0.8793(12) 0.7787(12) 0.138(4) Uani 1 1 d . U
C01N C 0.5932(11) 0.8633(10) 0.7137(10) 0.071(3) Uani 1 1 d . U
C01O C -0.5863(10) -0.2253(9) 0.3718(7) 0.061(3) Uani 1 1 d . .
H01O H -0.5945 -0.2319 0.4268 0.073 Uiso 1 1 calc R .
C01P C 0.5031(11) 0.7979(10) 0.6313(10) 0.073(3) Uani 1 1 d . U
H01P H 0.5024 0.7485 0.5720 0.088 Uiso 1 1 calc R .
C01Q C 0.5946(11) 0.9397(10) 0.8003(10) 0.073(3) Uani 1 1 d . U
H01Q H 0.6565 0.9854 0.8564 0.087 Uiso 1 1 calc R .
C01R C 0.3127(10) 0.1835(9) -0.0033(9) 0.065(3) Uani 1 1 d . .
H01R H 0.3026 0.1347 0.0206 0.077 Uiso 1 1 calc R .
C01S C 1.5206(10) 1.4413(9) 0.7033(9) 0.061(3) Uani 1 1 d . .
C01T C 0.5067(9) 0.9502(9) 0.8061(8) 0.060(2) Uani 1 1 d . U
H01T H 0.5090 1.0031 0.8642 0.072 Uiso 1 1 calc R .
C01U C 1.1044(9) 1.0769(8) 0.6535(8) 0.057(3) Uani 1 1 d . .
O01V O 0.6791(10) 0.7786(10) 0.6200(11) 0.124(4) Uani 1 1 d . U
C01W C 1.0521(9) 0.9375(9) 0.6984(9) 0.068(3) Uani 1 1 d . .
H01W H 1.0718 0.9005 0.7235 0.081 Uiso 1 1 calc R .
C01X C 0.9988(10) 1.0438(10) 0.6253(11) 0.080(4) Uani 1 1 d . .
H01X H 0.9770 1.0790 0.5995 0.096 Uiso 1 1 calc R .
C01Y C 1.6105(12) 1.5324(10) 0.7808(9) 0.089(5) Uani 1 1 d . .
H01Y H 1.6184 1.5400 0.8430 0.107 Uiso 1 1 calc R .
C01Z C 0.2580(10) 0.8582(9) 0.8836(8) 0.070(3) Uani 1 1 d . .
H01Z H 0.3016 0.9367 0.9207 0.084 Uiso 1 1 calc R .
C020 C 0.9247(11) 0.9580(10) 0.6352(12) 0.086(4) Uani 1 1 d . .
H020 H 0.8527 0.9361 0.6149 0.103 Uiso 1 1 calc R .
C021 C 1.1301(9) 1.0217(9) 0.6909(9) 0.066(3) Uani 1 1 d . .
H021 H 1.2014 1.0417 0.7115 0.080 Uiso 1 1 calc R .
C022 C 1.5929(12) 1.5195(11) 0.6073(10) 0.080(4) Uani 1 1 d . .
H022 H 1.5856 1.5144 0.5460 0.096 Uiso 1 1 calc R .
C023 C 1.6896(12) 1.6131(10) 0.7708(11) 0.090(4) Uani 1 1 d . .
H023 H 1.7508 1.6735 0.8258 0.108 Uiso 1 1 calc R .
C024 C 0.6858(15) 0.8438(14) 0.7073(16) 0.101(4) Uani 1 1 d . U
C025 C 0.9306(11) 0.7152(11) 0.7280(10) 0.086(4) Uani 1 1 d . .
H02A H 0.8937 0.6379 0.7123 0.130 Uiso 1 1 calc GR .
H02B H 0.9601 0.7645 0.7985 0.130 Uiso 1 1 calc GR .
H02C H 0.9879 0.7298 0.7016 0.130 Uiso 1 1 calc GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O005 Cd01 O009 88.6(2) . 1_556
O005 Cd01 O00A 143.4(3) . 1_556
O005 Cd01 N00B 93.8(2) . 1_666
O005 Cd01 N00D 86.0(2) . .
O005 Cd01 C00I 115.8(3) . 1_556
O006 Cd01 O005 126.7(3) 2_567 .
O006 Cd01 O009 144.6(2) 2_567 1_556
O006 Cd01 O00A 89.8(3) 2_567 1_556
O006 Cd01 N00B 90.0(3) 2_567 1_666
O006 Cd01 N00D 89.0(3) 2_567 .
O006 Cd01 C00I 117.4(3) 2_567 1_556
O009 Cd01 O00A 54.9(2) 1_556 1_556
O009 Cd01 C00I 27.2(3) 1_556 1_556
O00A Cd01 C00I 28.0(3) 1_556 1_556
N00B Cd01 O009 85.1(3) 1_666 1_556
N00B Cd01 O00A 86.2(3) 1_666 1_556
N00B Cd01 C00I 82.0(3) 1_666 1_556
N00D Cd01 O009 96.3(3) . 1_556
N00D Cd01 O00A 94.8(3) . 1_556
N00D Cd01 N00B 178.6(3) . 1_666
N00D Cd01 C00I 99.3(3) . 1_556
O00E Cd02 N00F 105.4(3) . .
O00E Cd02 N00T 86.2(3) . 1_445
O00E Cd02 O01V 89.6(5) . .
O00E Cd02 C025 98.6(5) . .
N00F Cd02 N00T 168.5(3) . 1_445
N00F Cd02 O01V 94.7(4) . .
O01V Cd02 N00T 85.7(4) . 1_445
C025 Cd02 N00F 92.3(4) . .
C025 Cd02 N00T 85.4(4) . 1_445
C025 Cd02 O01V 167.5(5) . .
O007 S003 C00R 108.0(5) . .
O007 S003 C00Z 108.3(5) . .
O008 S003 O007 119.8(5) . .
O008 S003 C00R 108.0(5) . .
O008 S003 C00Z 107.9(5) . .
C00R S003 C00Z 103.6(5) . .
O00C S004 C016 108.7(5) . .
O00C S004 C01C 108.1(5) . .
O00G S004 O00C 119.1(6) . .
O00G S004 C016 107.3(5) . .
O00G S004 C01C 108.2(5) . .
C016 S004 C01C 104.5(5) . .
C00Q O005 Cd01 132.3(6) . .
C00Q O006 Cd01 132.4(6) . 2_567
C00I O009 Cd01 92.1(6) . 1_554
C00I O00A Cd01 89.9(6) . 1_554
C00U N00B Cd01 124.6(6) . 1_444
C00U N00B C010 117.2(8) . .
C010 N00B Cd01 118.1(6) . 1_444
C011 N00D Cd01 120.1(6) . .
C011 N00D C012 117.9(8) . .
C012 N00D Cd01 122.0(7) . .
C00Y O00E Cd02 126.3(8) . .
C01W N00F Cd02 123.5(7) . .
C020 N00F Cd02 118.8(8) . .
C020 N00F C01W 116.8(9) . .
C019 N00H N00K 114.5(9) . .
O009 C00I Cd01 60.7(5) . 1_554
O009 C00I O00A 121.7(9) . .
O009 C00I C00S 120.2(9) . .
O00A C00I Cd01 62.1(5) . 1_554
O00A C00I C00S 118.1(9) . .
C00S C00I Cd01 167.5(6) . 1_554
C01E N00J N00P 115.6(11) . .
C01O N00K N00H 113.7(9) . .
C00N C00M H00M 120.3 . .
C00N C00M C012 119.4(9) . .
C012 C00M H00M 120.3 . .
C00M C00N C00X 117.8(9) . .
C00M C00N C019 121.7(9) . .
C00X C00N C019 120.5(9) . .
C00V C00O H00O 120.5 . .
C00V C00O C010 119.0(9) . .
C010 C00O H00O 120.5 . .
N00J N00P H00P 122.0 . .
C01H N00P N00J 115.9(10) . .
C01H N00P H00P 122.0 . .
O005 C00Q C00W 115.6(8) . .
O006 C00Q O005 126.5(8) . .
O006 C00Q C00W 117.9(8) . .
C014 C00R S003 119.2(9) . .
C01R C00R S003 120.6(8) . .
C01R C00R C014 120.1(11) . .
C017 C00S C00I 118.5(9) . .
C01F C00S C00I 122.4(9) . .
C01F C00S C017 118.9(10) . .
C022 N00T Cd02 119.4(8) . 1_665
C022 N00T C023 116.9(10) . .
C023 N00T Cd02 123.7(9) . 1_665
N00B C00U H00U 118.9 . .
N00B C00U C013 122.2(9) . .
C013 C00U H00U 118.9 . .
C00O C00V C013 117.3(8) . .
C00O C00V C01O 121.2(10) . .
C013 C00V C01O 121.6(9) . .
C015 C00W C00Q 122.7(8) . .
C015 C00W C01L 117.6(8) . .
C01L C00W C00Q 119.6(8) . .
C00N C00X H00X 120.6 . .
C011 C00X C00N 118.8(10) . .
C011 C00X H00X 120.6 . .
O00E C00Y C01B 115.0(11) . .
O00L C00Y O00E 125.4(12) . .
O00L C00Y C01B 119.6(10) . .
C018 C00Z S003 118.0(8) . .
C01A C00Z S003 120.7(8) . .
C01A C00Z C018 121.2(10) . .
N00B C010 C00O 123.9(8) . .
N00B C010 H010 118.0 . .
C00O C010 H010 118.0 . .
N00D C011 C00X 123.8(9) . .
N00D C011 H011 118.1 . .
C00X C011 H011 118.1 . .
N00D C012 C00M 122.3(10) . .
N00D C012 H012 118.8 . .
C00M C012 H012 118.8 . .
C00U C013 C00V 120.4(9) . .
C00U C013 H013 119.8 . .
C00V C013 H013 119.8 . .
C00R C014 H014 120.7 . .
C017 C014 C00R 118.5(10) . .
C017 C014 H014 120.7 . .
C00W C015 H015 119.1 . .
C00W C015 C01D 121.8(9) . .
C01D C015 H015 119.1 . .
C01G C016 S004 119.0(9) . .
C01T C016 S004 119.4(8) . .
C01T C016 C01G 121.5(11) . .
C00S C017 H017 119.4 . .
C014 C017 C00S 121.3(9) . .
C014 C017 H017 119.4 . .
C00Z C018 H018 120.8 . .
C01K C018 C00Z 118.4(10) . .
C01K C018 H018 120.8 . .
N00H C019 C00N 121.5(9) . .
N00H C019 H019 119.2 . .
C00N C019 H019 119.2 . .
C00Z C01A H01A 119.8 . .
C00Z C01A C01J 120.5(9) . .
C01J C01A H01A 119.8 . .
C01J C01B C00Y 119.7(10) . .
C01K C01B C00Y 120.9(10) . .
C01K C01B C01J 119.2(10) . .
C01D C01C S004 120.3(8) . .
C01Z C01C S004 118.8(8) . .
C01Z C01C C01D 120.8(9) . .
C015 C01D C01C 119.3(9) . .
C015 C01D H01D 120.3 . .
C01C C01D H01D 120.3 . .
N00J C01E H01E 118.2 . .
N00J C01E C01S 123.6(12) . .
C01S C01E H01E 118.2 . .
C00S C01F H01F 119.3 . .
C00S C01F C01R 121.3(10) . .
C01R C01F H01F 119.3 . .
C016 C01G H01G 120.3 . .
C01P C01G C016 119.3(12) . .
C01P C01G H01G 120.3 . .
N00P C01H H01H 119.3 . .
N00P C01H C01U 121.3(11) . .
C01U C01H H01H 119.3 . .
C01S C01I H01I 120.0 . .
C022 C01I H01I 120.0 . .
C022 C01I C01S 120.1(13) . .
C01A C01J C01B 119.1(10) . .
C01A C01J H01J 120.5 . .
C01B C01J H01J 120.5 . .
C018 C01K C01B 121.6(10) . .
C018 C01K H01K 119.2 . .
C01B C01K H01K 119.2 . .
C00W C01L H01L 119.5 . .
C01Z C01L C00W 120.9(9) . .
C01Z C01L H01L 119.5 . .
C01P C01N C01Q 118.9(13) . .
C01P C01N C024 118.0(14) . .
C01Q C01N C024 123.0(15) . .
N00K C01O C00V 122.0(9) . .
N00K C01O H01O 119.0 . .
C00V C01O H01O 119.0 . .
C01G C01P C01N 120.9(12) . .
C01G C01P H01P 119.5 . .
C01N C01P H01P 119.5 . .
C01N C01Q H01Q 119.0 . .
C01N C01Q C01T 121.9(13) . .
C01T C01Q H01Q 119.0 . .
C00R C01R H01R 120.1 . .
C01F C01R C00R 119.9(10) . .
C01F C01R H01R 120.1 . .
C01I C01S C01E 120.8(12) . .
C01Y C01S C01E 123.4(11) . .
C01Y C01S C01I 115.8(11) . .
C016 C01T C01Q 117.3(11) . .
C016 C01T H01T 121.3 . .
C01Q C01T H01T 121.3 . .
C01X C01U C01H 121.3(11) . .
C021 C01U C01H 121.8(11) . .
C021 C01U C01X 116.8(10) . .
C024 O01V Cd02 100.4(12) . .
N00F C01W H01W 118.5 . .
N00F C01W C021 123.0(11) . .
C021 C01W H01W 118.5 . .
C01U C01X H01X 120.2 . .
C01U C01X C020 119.5(12) . .
C020 C01X H01X 120.2 . .
C01S C01Y H01Y 118.9 . .
C01S C01Y C023 122.2(12) . .
C023 C01Y H01Y 118.9 . .
C01C C01Z H01Z 120.3 . .
C01L C01Z C01C 119.4(10) . .
C01L C01Z H01Z 120.3 . .
N00F C020 C01X 123.6(13) . .
N00F C020 H020 118.2 . .
C01X C020 H020 118.2 . .
C01U C021 H021 119.9 . .
C01W C021 C01U 120.3(11) . .
C01W C021 H021 119.9 . .
N00T C022 C01I 123.5(12) . .
N00T C022 H022 118.3 . .
C01I C022 H022 118.3 . .
N00T C023 C01Y 121.4(13) . .
N00T C023 H023 119.3 . .
C01Y C023 H023 119.3 . .
O01M C024 C01N 119.8(19) . .
O01M C024 O01V 123.2(19) . .
O01V C024 C01N 116.7(18) . .
Cd02 C025 H02A 109.5 . .
Cd02 C025 H02B 109.5 . .
Cd02 C025 H02C 109.5 . .
H02A C025 H02B 109.5 . .
H02A C025 H02C 109.5 . .
H02B C025 H02C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd01 O005 2.244(6) .
Cd01 O006 2.240(7) 2_567
Cd01 O009 2.369(8) 1_556
Cd01 O00A 2.400(7) 1_556
Cd01 N00B 2.364(7) 1_666
Cd01 N00D 2.329(7) .
Cd01 C00I 2.716(10) 1_556
Cd02 O00E 2.208(9) .
Cd02 N00F 2.297(8) .
Cd02 N00T 2.355(9) 1_445
Cd02 O01V 2.313(12) .
Cd02 C025 2.267(13) .
S003 O007 1.437(7) .
S003 O008 1.426(7) .
S003 C00R 1.754(12) .
S003 C00Z 1.781(11) .
S004 O00C 1.448(9) .
S004 O00G 1.421(9) .
S004 C016 1.766(11) .
S004 C01C 1.772(10) .
O005 C00Q 1.255(11) .
O006 Cd01 2.240(7) 2_567
O006 C00Q 1.241(11) .
O009 Cd01 2.369(8) 1_554
O009 C00I 1.242(11) .
O00A Cd01 2.400(7) 1_554
O00A C00I 1.275(12) .
N00B Cd01 2.364(7) 1_444
N00B C00U 1.331(11) .
N00B C010 1.334(12) .
N00D C011 1.316(12) .
N00D C012 1.327(12) .
O00E C00Y 1.268(13) .
N00F C01W 1.322(14) .
N00F C020 1.300(15) .
N00H N00K 1.395(11) .
N00H C019 1.244(13) .
C00I Cd01 2.716(10) 1_554
C00I C00S 1.491(14) .
N00J N00P 1.382(12) .
N00J C01E 1.225(15) .
N00K C01O 1.258(14) .
O00L C00Y 1.222(14) .
C00M H00M 0.9300 .
C00M C00N 1.374(14) .
C00M C012 1.396(13) .
C00N C00X 1.382(13) .
C00N C019 1.468(13) .
C00O H00O 0.9300 .
C00O C00V 1.372(13) .
C00O C010 1.383(12) .
N00P H00P 0.8600 .
N00P C01H 1.214(15) .
C00Q C00W 1.500(12) .
C00R C014 1.401(13) .
C00R C01R 1.384(15) .
C00S C017 1.392(14) .
C00S C01F 1.367(13) .
N00T Cd02 2.355(9) 1_665
N00T C022 1.329(17) .
N00T C023 1.332(16) .
C00U H00U 0.9300 .
C00U C013 1.384(13) .
C00V C013 1.386(14) .
C00V C01O 1.452(13) .
C00W C015 1.370(12) .
C00W C01L 1.417(13) .
C00X H00X 0.9300 .
C00X C011 1.381(13) .
C00Y C01B 1.501(15) .
C00Z C018 1.385(14) .
C00Z C01A 1.362(14) .
C010 H010 0.9300 .
C011 H011 0.9300 .
C012 H012 0.9300 .
C013 H013 0.9300 .
C014 H014 0.9300 .
C014 C017 1.384(16) .
C015 H015 0.9300 .
C015 C01D 1.372(13) .
C016 C01G 1.389(14) .
C016 C01T 1.368(15) .
C017 H017 0.9300 .
C018 H018 0.9300 .
C018 C01K 1.365(15) .
C019 H019 0.9300 .
C01A H01A 0.9300 .
C01A C01J 1.378(15) .
C01B C01J 1.396(14) .
C01B C01K 1.384(14) .
C01C C01D 1.381(14) .
C01C C01Z 1.371(14) .
C01D H01D 0.9300 .
C01E H01E 0.9300 .
C01E C01S 1.475(14) .
C01F H01F 0.9300 .
C01F C01R 1.374(16) .
C01G H01G 0.9300 .
C01G C01P 1.361(17) .
C01H H01H 0.9300 .
C01H C01U 1.472(14) .
C01I H01I 0.9300 .
C01I C01S 1.375(16) .
C01I C022 1.349(16) .
C01J H01J 0.9300 .
C01K H01K 0.9300 .
C01L H01L 0.9300 .
C01L C01Z 1.367(14) .
O01M C024 1.15(2) .
C01N C01P 1.362(18) .
C01N C01Q 1.382(17) .
C01N C024 1.53(2) .
C01O H01O 0.9300 .
C01P H01P 0.9300 .
C01Q H01Q 0.9300 .
C01Q C01T 1.382(17) .
C01R H01R 0.9300 .
C01S C01Y 1.353(17) .
C01T H01T 0.9300 .
C01U C01X 1.360(16) .
C01U C021 1.358(15) .
O01V C024 1.29(2) .
C01W H01W 0.9300 .
C01W C021 1.357(14) .
C01X H01X 0.9300 .
C01X C020 1.371(16) .
C01Y H01Y 0.9300 .
C01Y C023 1.355(16) .
C01Z H01Z 0.9300 .
C020 H020 0.9300 .
C021 H021 0.9300 .
C022 H022 0.9300 .
C023 H023 0.9300 .
C025 H02A 0.9600 .
C025 H02B 0.9600 .
C025 H02C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cd01 O005 C00Q O006 -13.2(15) .
Cd01 O005 C00Q C00W 166.3(6) .
Cd01 O006 C00Q O005 -38.9(14) 2_567
Cd01 O006 C00Q C00W 141.5(7) 2_567
Cd01 O009 C00I O00A 12.1(10) 1_554
Cd01 O009 C00I C00S -165.6(7) 1_554
Cd01 O00A C00I O009 -12.0(9) 1_554
Cd01 O00A C00I C00S 165.8(7) 1_554
Cd01 N00B C00U C013 179.3(8) 1_444
Cd01 N00B C010 C00O -178.6(8) 1_444
Cd01 N00D C011 C00X -179.8(9) .
Cd01 N00D C012 C00M -179.7(8) .
Cd01 C00I C00S C017 -84(3) 1_554
Cd01 C00I C00S C01F 92(3) 1_554
Cd02 O00E C00Y O00L 14.1(19) .
Cd02 O00E C00Y C01B -164.8(7) .
Cd02 N00F C01W C021 170.2(9) .
Cd02 N00F C020 C01X -170.7(11) .
Cd02 N00T C022 C01I -178.7(10) 1_665
Cd02 N00T C023 C01Y 178.1(11) 1_665
Cd02 O01V C024 O01M 7.3(18) .
Cd02 O01V C024 C01N -166.6(8) .
S003 C00R C014 C017 -176.7(8) .
S003 C00R C01R C01F 177.6(8) .
S003 C00Z C018 C01K 177.5(9) .
S003 C00Z C01A C01J -176.8(8) .
S004 C016 C01G C01P -176.9(8) .
S004 C016 C01T C01Q 175.4(8) .
S004 C01C C01D C015 179.0(8) .
S004 C01C C01Z C01L 177.6(10) .
O005 C00Q C00W C015 17.4(14) .
O005 C00Q C00W C01L -160.7(10) .
O006 C00Q C00W C015 -163.0(10) .
O006 C00Q C00W C01L 18.9(15) .
O007 S003 C00R C014 -164.6(8) .
O007 S003 C00R C01R 18.9(10) .
O007 S003 C00Z C018 -27.5(11) .
O007 S003 C00Z C01A 151.8(9) .
O008 S003 C00R C014 -33.6(9) .
O008 S003 C00R C01R 149.9(8) .
O008 S003 C00Z C018 -158.6(9) .
O008 S003 C00Z C01A 20.8(11) .
O009 C00I C00S C017 6.6(13) .
O009 C00I C00S C01F -177.9(9) .
O00A C00I C00S C017 -171.2(9) .
O00A C00I C00S C01F 4.4(14) .
N00B C00U C013 C00V -0.4(18) .
O00C S004 C016 C01G -145.1(8) .
O00C S004 C016 C01T 36.5(9) .
O00C S004 C01C C01D 164.3(9) .
O00C S004 C01C C01Z -16.9(11) .
O00E C00Y C01B C01J 169.2(11) .
O00E C00Y C01B C01K -15.3(16) .
N00F C01W C021 C01U -0.7(19) .
O00G S004 C016 C01G -15.1(9) .
O00G S004 C016 C01T 166.5(8) .
O00G S004 C01C C01D 34.1(11) .
O00G S004 C01C C01Z -147.1(10) .
N00H N00K C01O C00V -179.4(10) .
C00I C00S C017 C014 174.3(10) .
C00I C00S C01F C01R -173.2(9) .
N00J N00P C01H C01U 178.8(10) .
N00J C01E C01S C01I -10.3(19) .
N00J C01E C01S C01Y 170.6(14) .
N00K N00H C019 C00N 179.3(9) .
O00L C00Y C01B C01J -9.7(17) .
O00L C00Y C01B C01K 165.8(11) .
C00M C00N C00X C011 -1.1(17) .
C00M C00N C019 N00H -176.8(11) .
C00N C00M C012 N00D -1.9(18) .
C00N C00X C011 N00D 0.8(18) .
C00O C00V C013 C00U -1.0(17) .
C00O C00V C01O N00K -1.2(18) .
N00P N00J C01E C01S 177.4(10) .
N00P C01H C01U C01X -179.6(13) .
N00P C01H C01U C021 -2.8(19) .
C00Q C00W C015 C01D 178.9(10) .
C00Q C00W C01L C01Z 177.6(11) .
C00R S003 C00Z C018 87.0(10) .
C00R S003 C00Z C01A -93.6(10) .
C00R C014 C017 C00S 0.4(16) .
C00S C01F C01R C00R -2.2(16) .
C00U N00B C010 C00O -0.3(16) .
C00V C00O C010 N00B -1.2(17) .
C00W C015 C01D C01C 3.2(17) .
C00W C01L C01Z C01C 4(2) .
C00X C00N C019 N00H 1.6(17) .
C00Y C01B C01J C01A 176.8(10) .
C00Y C01B C01K C018 -176.1(11) .
C00Z S003 C00R C014 80.6(9) .
C00Z S003 C00R C01R -95.8(9) .
C00Z C018 C01K C01B 0.8(18) .
C00Z C01A C01J C01B -2.2(17) .
C010 N00B C00U C013 1.1(17) .
C010 C00O C00V C013 1.7(16) .
C010 C00O C00V C01O -179.9(10) .
C011 N00D C012 C00M 1.6(17) .
C012 N00D C011 C00X -1.1(17) .
C012 C00M C00N C00X 1.6(17) .
C012 C00M C00N C019 -180.0(10) .
C013 C00V C01O N00K 177.1(11) .
C014 C00R C01R C01F 1.1(16) .
C015 C00W C01L C01Z -0.6(19) .
C016 S004 C01C C01D -80.0(10) .
C016 S004 C01C C01Z 98.8(10) .
C016 C01G C01P C01N 1.5(16) .
C017 C00S C01F C01R 2.3(15) .
C018 C00Z C01A C01J 2.5(18) .
C019 N00H N00K C01O 174.8(11) .
C019 C00N C00X C011 -179.6(10) .
C01A C00Z C018 C01K -1.8(18) .
C01C S004 C016 C01G 99.6(8) .
C01C S004 C016 C01T -78.8(9) .
C01D C01C C01Z C01L -3.6(19) .
C01E N00J N00P C01H 137.3(13) .
C01E C01S C01Y C023 177.4(13) .
C01F C00S C017 C014 -1.4(15) .
C01G C016 C01T C01Q -2.9(15) .
C01H C01U C01X C020 176.6(12) .
C01H C01U C021 C01W -176.6(11) .
C01I C01S C01Y C023 -2(2) .
C01J C01B C01K C018 -0.6(18) .
C01K C01B C01J C01A 1.2(16) .
C01L C00W C015 C01D -2.9(17) .
C01N C01Q C01T C016 1.7(16) .
C01O C00V C013 C00U -179.3(11) .
C01P C01N C01Q C01T 1.1(16) .
C01P C01N C024 O01M -163.8(14) .
C01P C01N C024 O01V 10.3(16) .
C01Q C01N C01P C01G -2.7(16) .
C01Q C01N C024 O01M 13(2) .
C01Q C01N C024 O01V -173.3(11) .
C01R C00R C014 C017 -0.3(16) .
C01S C01I C022 N00T 0(2) .
C01S C01Y C023 N00T 1(2) .
C01T C016 C01G C01P 1.4(15) .
C01U C01X C020 N00F 1(2) .
C01W N00F C020 C01X -1(2) .
C01X C01U C021 C01W 0.3(18) .
C01Z C01C C01D C015 0.1(18) .
C020 N00F C01W C021 1.0(18) .
C021 C01U C01X C020 -0.3(19) .
C022 N00T C023 C01Y 0(2) .
C022 C01I C01S C01E -178.0(12) .
C022 C01I C01S C01Y 1.2(19) .
C023 N00T C022 C01I 0(2) .
C024 C01N C01P C01G 173.9(10) .
C024 C01N C01Q C01T -175.3(10) .
